4-(2,7-dibutyl-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;ethane

C31H34O7 — CID 166140379

IUPAC4-(2,7-dibutyl-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;ethane
SMILESCC.CCCCc1cc2c(-c3ccc(C(=O)O)cc3C(=O)O)c3cc(CCCC)c(=O)cc-3oc2cc1O
InChIInChI=1S/C29H28O7.C2H6/c1-3-5-7-16-11-21-25(14-23(16)30)36-26-15-24(31)17(8-6-4-2)12-22(26)27(21)19-10-9-18(28(32)33)13-20(19)29(34)35;1-2/h9-15,30H,3-8H2,1-2H3,(H,32,33)(H,34,35);1-2H3
InChIKeyZWQGYJMROKPQNW-UHFFFAOYSA-N
MW518.61 g/mol
LogP7.38
Rot. Bonds9

About 4-(2,7-dibutyl-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;ethane

4-(2,7-dibutyl-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;ethane (PubChem CID 166140379) has the molecular formula C31H34O7 and a molecular weight of 518.61 g/mol. Its IUPAC name is 4-(2,7-dibutyl-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;ethane.

Molecular Properties

Compound Name4-(2,7-dibutyl-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;ethane
PubChem CID166140379
Molecular FormulaC31H34O7
Molecular Weight518.61 g/mol
Exact Mass518.23
IUPAC Name4-(2,7-dibutyl-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;ethane
SMILESCC.CCCCc1cc2c(-c3ccc(C(=O)O)cc3C(=O)O)c3cc(CCCC)c(=O)cc-3oc2cc1O
InChIInChI=1S/C29H28O7.C2H6/c1-3-5-7-16-11-21-25(14-23(16)30)36-26-15-24(31)17(8-6-4-2)12-22(26)27(21)19-10-9-18(28(32)33)13-20(19)29(34)35;1-2/h9-15,30H,3-8H2,1-2H3,(H,32,33)(H,34,35);1-2H3
InChIKeyZWQGYJMROKPQNW-UHFFFAOYSA-N
XLogP7.38
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxocyclopentyl)oxycarbonylbenzoic acid
CID 10186645
2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid
CID 101448510
4-[2-[3-(3-azidopropylamino)-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 118509228
5-carbamoyl-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;prop-1-yne
CID 143639076
4-[2-chloro-6-hydroxy-7-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 11635916
4-[2,7-bis(1,3-benzothiazol-2-yl)-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 136706155
5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid
CID 162206719
5-[bis(carboxymethyl)amino]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-hydroxybenzoic acid
CID 88904003
2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)terephthalic acid
CID 70693171
5-[2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 163860074
4-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]phenyl]carbamoyl]-2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 166140386
2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyl]benzoic acid
CID 25229603

Frequently Asked Questions

What is the IUPAC name of 4-(2,7-dibutyl-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;ethane?
The IUPAC name of 4-(2,7-dibutyl-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;ethane (CID 166140379) is 4-(2,7-dibutyl-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;ethane.
What is the SMILES notation for 4-(2,7-dibutyl-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;ethane?
The canonical SMILES for 4-(2,7-dibutyl-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;ethane is CC.CCCCc1cc2c(-c3ccc(C(=O)O)cc3C(=O)O)c3cc(CCCC)c(=O)cc-3oc2cc1O.
What is the InChIKey of 4-(2,7-dibutyl-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;ethane?
The InChIKey is ZWQGYJMROKPQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O7.C2H6/c1-3-5-7-16-11-21-25(14-23(16)30)36-26-15-24(31)17(8-6-4-2)12-22(26)27(21)19-10-9-18(28(32)33)13-20(19)29(34)35;1-2/h9-15,30H,3-8H2,1-2H3,(H,32,33)(H,34,35);1-2H3.
What are the key properties of 4-(2,7-dibutyl-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;ethane?
4-(2,7-dibutyl-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;ethane has a molecular weight of 518.61 g/mol, XLogP of 7.38, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,7-dibutyl-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;ethane is sourced from PubChem (CID 166140379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).